Online citations, reference lists, and bibliographies.
← Back to Search

Structural, Electronic, Elastic And Thermal Properties Of Some Transition Metal CuX (X = Sc And Pd) Intermetallics: A FP-LAPW Study

Ekta Jain, G. Pagare, S. Chouhan, S. P. Sanyal
Published 2014 · Materials Science

Cite This
Download PDF
Analyze on Scholarcy
Share
Abstract A systematic theoretical study using ab initio density functional theory (DFT) based on full potential linearized augmented plane wave (FP-LAPW) method has been performed for the investigation of structural, electronic, thermal and elastic properties of AB-type non magnetic intermetallic compounds. The CuX compounds (X = Sc and Pd) belong to cubic cesium chloride (B 2 -type, Pm3 m, space group, 221) structure. The exchange correlation energy is described in the three PBE-GGA, WC-GGA and PBEsol-GGA approximations. We have calculated the ground state properties such as lattice constant ( a 0 ), bulk modulus ( B ) and pressure derivative of bulk modulus ( B ′). The three independent elastic constants ( C 11 , C 12 and C 44 ) are also reported. The Debye temperature is estimated from the average sound velocity. Our results are in good agreement with the experimental and previously presented other theoretical data. From electronic band structure (BS) and density of states (DOS), it can be revealed that these intermetallic compounds are metallic in nature. The mechanical properties predicted from the calculated values of elastic constants have also been reported. We have first time predicted the behaviour of elastic constants with pressure. The variation of elastic moduli, sound wave velocities and Debye temperature with pressure are also reported.
This paper references
10.1126/science.1163062
Matching Glass-Forming Ability with the Density of the Amorphous Phase
Y. Li (2008)
10.1016/J.SSC.2003.08.008
Debye temperature of cubic crystals
C. Jasiukiewicz (2003)
10.1002/ANDP.18892741206
Ueber die Beziehung zwischen den beiden Elasticitätsconstanten isotroper Körper
W. Voigt (1889)
10.1016/J.SCRIPTAMAT.2010.08.061
Compositional dependence of Young’s moduli for amorphous Cu–Zr films measured using combinatorial deposition on microscale cantilever arrays
Q. Guo (2011)
10.1016/j.microrel.2007.06.008
Growth behavior of Cu/Al intermetallic compounds and cracks in copper ball bonds during isothermal aging
C. Hang (2008)
10.1103/PHYSREVB.13.5188
SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
H. J. Monkhorst (1976)
10.1103/PHYSREVLETT.77.3865
Generalized Gradient Approximation Made Simple.
Perdew (1996)
10.1016/J.SSC.2008.09.010
Band structure of the mononitrides CoN, NiN and CuN in the zincblende structure
C. Paduani (2008)
10.1016/J.PHYSB.2003.11.091
Ab initio study of the electronic structure of some B2 intermetallic compounds
S. K. Pasha (2004)
10.1038/NMAT790
Stainless steel optimization from quantum mechanical calculations
L. Vitos (2003)
10.1016/J.JALLCOM.2012.06.138
Ab initio comparative study of the Cu–In and Cu–Sn intermetallic phases in Cu–In–Sn alloys
S. Ramos de Debiaggi (2012)
10.1088/0370-1298/65/5/307
The Elastic Behaviour of a Crystalline Aggregate
R. R. Hill (1952)
10.1179/MST.1992.8.4.345
Theoretical predictions of structure and related properties of intermetallics
D. G. Pettifor (1992)
10.1016/S0921-4526(00)00575-5
Electronic and elastic properties of the light actinide tellurides
P. Wachter (2001)
10.1016/J.INTERMET.2008.11.005
Elastic constants of binary Mg compounds from first-principles calculations
S. Ganeshan (2009)
10.1016/J.ACTAMAT.2009.08.012
Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics
K. Gschneidner (2009)
10.1016/J.SSC.2003.12.008
Calculated elastic properties of M2AlC M = Ti, V, Cr, Nb and Ta
Z. Sun (2004)
10.1016/S0378-7753(99)00111-1
Copper-tin anodes for rechargeable lithium batteries : an example of the matrix effect in an intermetallic system.
K. Kepler (1998)
10.1016/J.PHYSB.2006.01.447
First principles study of structural, elastic, electronic and optical properties of CuCl, CuBr and CuI compounds under hydrostatic pressure
B. Amrani (2006)
10.1016/J.INTERMET.2011.05.019
Electronic and dynamical properties of NiAl studied from first principles
H. Fu (2011)
10.1016/0921-4526(94)00613-Z
Crystal field in rare earth intermetallics with CsCl structure
M. Diviš (1995)
10.1016/J.COMMATSCI.2013.06.015
Structural, elastic, electronic and chemical bonding properties of AB (A = Sc, Y, La; B = N, P, As, Sb, Bi) from first principles
M. Shoaib (2013)
10.1063/1.1710417
The Effect of Pressure Upon the Elastic Parameters of Isotropic Solids, According to Murnaghan's Theory of Finite Strain
F. Birch (1938)
10.1016/J.SOLIDSTATESCIENCES.2012.05.005
First principles study of structural, electronic, elastic and thermal properties of YX (X = Cd, In, Au, Hg and Tl) intermetallics
S. Chouhan (2012)
10.1016/J.PHYSB.2010.10.055
Ab-initio study of electronic and elastic properties of B2-type ductile YM (M=Cu, Zn and Ag) intermetallics
S. Chouhan (2011)
10.1016/J.JPCS.2011.04.006
Structural, high pressure and elastic properties of transition metal monocarbides: A FP-LAPW study
Pooja Soni (2011)
10.1080/14786440808520496
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
S. Pugh (1954)
10.1016/0301-0104(95)00231-6
The Low-Lying Electronic States of YCu
A. Ricca (1995)
10.1016/J.COMMATSCI.2011.05.038
Structural stabilities, elastic and thermodynamic properties of Scandium Chalcogenides via first-principles calculations
A. Maachou (2011)
10.1080/01418618208239905
A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metals
A. Atkinson (1982)



This paper is referenced by
10.1016/j.ijleo.2020.165028
Electronic and optical properties of polar intermetallic compound BaSn3: First principles study
A. Guechi (2020)
10.1016/J.CJPH.2018.11.017
Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure
A. Benmakhlouf (2019)
10.1063/1.5033058
Phonon and thermodynamical properties of CuSc: A DFT study
Ekta Jain (2018)
10.1016/J.YMSSP.2015.07.024
Utilizing Hilbert–Huang transform in detection some of mechanical properties of the refractory metals
Arshed Abdulhamed Mohammed (2016)
10.1063/1.5098566
DFT investigation of electronic, phonon and thermodynamic behavior: RuZr
Ekta Jain (2019)
10.1016/J.APSUSC.2015.08.012
MD simulation of growth of Pd on Cu (1 1 1) and Cu on Pd (1 1 1) substrates
Tao Fu (2015)
10.1016/J.INTERMET.2014.05.016
Electronic structure, phase stability and elastic properties of ruthenium based four intermetallic compounds: Ab-initio study
Ekta Jain (2014)
10.1088/0031-8949/89/11/115702
The investigation of dependences of mechanical and electronic properties of TiB2 on pressure using the first-principles method
M. Wang (2014)
10.1109/WISPNET.2016.7566316
Rough set approach for solving mulit-constrained QoS routing problems in MANET
N. Prathviraj (2016)
10.1016/J.JPCS.2018.06.036
High pressure phonon and thermodynamic properties of Ru based intermetallics: A DFT investigation
Ekta Jain (2018)
10.1142/S0219633617500560
Quantum chemical calculations of thermodynamic and mechanical properties of the intermetallic phases in copper–scandium alloy
Z. Zhao (2017)
10.1063/1.4913664
First-principles investigation of thermodynamic, elastic and electronic properties of Al3V and Al3Nb intermetallics under pressures
Z. Chen (2015)
10.4028/www.scientific.net/JMNM.28.32
A Density Functional Prediction on Phase Stability, Optical, Elastic and Thermal Properties of Metallic CuZr Intermetallic Compound
Ekta Jain (2016)
Semantic Scholar Logo Some data provided by SemanticScholar